mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-08 23:23:57 +01:00
73 lines
2.1 KiB
OCaml
73 lines
2.1 KiB
OCaml
open Core.Std
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let filenames =
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let dir_name = Qpackage.root^"/data/basis/"
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in
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Sys.readdir dir_name
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|> Array.map ~f:(fun x -> dir_name^x)
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|> Array.to_list
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;;
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let clean_file filename =
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let command =
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Printf.sprintf "cp -f %s %s.old" filename filename
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in
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let () =
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match Sys.command command with
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| 0 -> ()
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| i -> failwith (Printf.sprintf "Command %s exited with code %d\n" command i)
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in
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let lines =
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In_channel.with_file filename ~f:In_channel.input_lines
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in
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Out_channel.with_file filename ~f:(fun out_channel ->
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let rec loop ~do_s = function
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| [] -> ()
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| line :: tail ->
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begin
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let buffer = String.strip line
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|> String.split ~on:' '
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|> List.filter ~f:(fun x -> x <> "")
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in
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let () =
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match buffer with
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| [] -> Printf.fprintf out_channel "\n"
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| [ atom ] -> Printf.fprintf out_channel "%s\n" atom
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| [ i ; expo ; coef ] ->
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Printf.fprintf out_channel "%3s %14s %14s\n" i expo coef
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| [ i ; expo ; coef ; coef2 ] ->
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if (do_s) then
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Printf.fprintf out_channel "%3s %14s %14s\n" i expo coef
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else
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Printf.fprintf out_channel "%3s %14s %14s\n" i expo coef2
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| [ sym ; n ] ->
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if (sym = "L") then
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let () =
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Printf.fprintf out_channel "S %3s\n" n
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in
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let rec build_newlist accu = function
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| (0, _)
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| (_,[]) -> List.rev ((Printf.sprintf "P %3s\n" n)::accu)
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| (i,head::tail) ->
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build_newlist (head::accu) ( i-1, tail )
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in
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let newlist = build_newlist [] ((Int.of_string n),tail)
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in
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loop ~do_s:true newlist
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else
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Printf.fprintf out_channel "%s %3s\n" sym n
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| _ -> ()
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in
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loop ~do_s:do_s tail
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end
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in loop ~do_s:false lines
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)
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;;
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List.iter ~f:clean_file filenames
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;;
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